ethyl 5-chloro-5-oxopentanoate

• ChemBase ID: 152328
• Molecular Formular: C7H11ClO3
• Molecular Mass: 178.61344
• Monoisotopic Mass: 178.03967189
• SMILES: CCOC(=O)CCCC(=O)Cl
• Canonical SMILES: CCOC(=O)CCCC(=O)Cl
• InChI: InChI=1S/C7H11ClO3/c1-2-11-7(10)5-3-4-6(8)9/h2-5H2,1H3
• InChIKey: KKJAQUGGQMCNJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-chloro-5-oxopentanoate
• IUPAC Traditional name: ethyl 5-chloro-5-oxopentanoate
• Synonyms: Glutaric acid monoethyl ester chloride; Ethyl glutaryl chloride; Ethyl 4-(chloroformyl)butyrate; Ethyl 5-chloro-5-oxovalerate; Ethyl glutaryl chloride; Glutaric acid monoethyl ester chloride; 5-氯-5-氧代戊酸乙酯; 乙基 4-(氯甲)丁酯; 氯代戊二酰乙酯; 戊二酸单乙酯酰氯

Database IDs

• CAS Number: 5205-39-0
• EC Number: 226-000-2
• MDL Number: MFCD00013659
• Beilstein Number: 1099817
• PubChem SID: 162246473; 24873110
• PubChem CID: 78881

CALCULATED PROPERTIES

• Acid pKa: 19.357822
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0821173
• LogD (pH = 7.4): 1.0821173
• Log P: 1.0821173
• Molar Refractivity: 41.5142 cm^3
• Polarizability: 16.437155 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 68-70 °C/0.07 mmHg(lit.); 68-70°C/.07mm
• Density: 1.139
• Refractive Index: 1.4430; n20/D 1.443

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34-37
• Safety Statements: 20-23-26-36/37/39-45-60; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (NT); 97%
• Linear Formula: ClCO(CH2)3COOC2H5

DETAILS

Sigma Aldrich - 49733

Packaging
25 mL in glass bottle